REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1kx1_1_B DATA FIRST_RESID 73 DATA SEQUENCE AIEVKLANME AEINTLKSKL ELTNKLHAFS MGKKSGKKFF VTNHERMPFS DATA SEQUENCE KVKALcSELR GTVAIPRNAE ENKAIQEVAK TSAFLGITDE VTEGQFMYVT DATA SEQUENCE GGRLTYSNWK KDEPNDHGSG EDcVTIVDNG LWNDIScQAS HTAVcEFPA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 73 A HA 0.000 nan 4.320 nan 0.000 0.244 73 A C 0.000 177.583 177.584 -0.002 0.000 1.274 73 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 73 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 74 I N 0.076 120.645 120.570 -0.002 0.000 4.856 74 I HA -0.519 3.651 4.170 -0.000 0.000 0.042 74 I C 2.238 178.353 176.117 -0.002 0.000 0.633 74 I CA 2.510 63.809 61.300 -0.002 0.000 0.384 74 I CB -0.887 37.112 38.000 -0.002 0.000 0.422 74 I HN 0.952 nan 8.210 nan 0.000 0.153 75 E N 0.048 120.247 120.200 -0.002 0.000 2.118 75 E HA -0.175 4.174 4.350 -0.000 0.000 0.195 75 E C 2.009 178.607 176.600 -0.003 0.000 0.992 75 E CA 1.793 58.192 56.400 -0.003 0.000 0.804 75 E CB -0.072 29.627 29.700 -0.002 0.000 0.741 75 E HN 0.506 nan 8.360 nan 0.000 0.458 76 V N 1.364 121.276 119.914 -0.003 0.000 2.379 76 V HA -0.210 3.909 4.120 -0.000 0.000 0.245 76 V C 2.047 178.139 176.094 -0.003 0.000 1.044 76 V CA 1.557 63.855 62.300 -0.003 0.000 1.036 76 V CB -0.268 31.553 31.823 -0.003 0.000 0.664 76 V HN 0.170 nan 8.190 nan 0.000 0.453 77 K N -0.247 120.151 120.400 -0.003 0.000 2.211 77 K HA -0.180 4.140 4.320 -0.000 0.000 0.204 77 K C 2.084 178.682 176.600 -0.003 0.000 1.047 77 K CA 1.425 57.710 56.287 -0.003 0.000 0.935 77 K CB -0.246 32.253 32.500 -0.003 0.000 0.728 77 K HN 0.394 nan 8.250 nan 0.000 0.452 78 L N 0.376 121.597 121.223 -0.003 0.000 2.044 78 L HA -0.109 4.231 4.340 -0.000 0.000 0.205 78 L C 2.342 179.210 176.870 -0.004 0.000 1.075 78 L CA 1.322 56.160 54.840 -0.003 0.000 0.747 78 L CB -0.313 41.745 42.059 -0.003 0.000 0.903 78 L HN 0.101 nan 8.230 nan 0.000 0.435 79 A N 0.042 122.860 122.820 -0.004 0.000 1.933 79 A HA -0.232 4.088 4.320 -0.000 0.000 0.218 79 A C 1.899 179.481 177.584 -0.004 0.000 1.175 79 A CA 2.041 54.076 52.037 -0.004 0.000 0.628 79 A CB -0.815 18.183 19.000 -0.004 0.000 0.814 79 A HN 0.591 nan 8.150 nan 0.000 0.444 80 N N -0.911 117.786 118.700 -0.004 0.000 2.120 80 N HA -0.122 4.617 4.740 -0.000 0.000 0.188 80 N C 1.628 177.135 175.510 -0.005 0.000 1.024 80 N CA 1.778 54.825 53.050 -0.005 0.000 0.852 80 N CB -0.393 38.092 38.487 -0.004 0.000 1.003 80 N HN 0.522 nan 8.380 nan 0.000 0.424 81 M N 1.050 120.647 119.600 -0.005 0.000 2.067 81 M HA -0.114 4.366 4.480 -0.000 0.000 0.260 81 M C 1.582 177.878 176.300 -0.005 0.000 1.069 81 M CA 1.512 56.809 55.300 -0.005 0.000 1.117 81 M CB -0.110 32.487 32.600 -0.004 0.000 1.334 81 M HN 0.122 nan 8.290 nan 0.000 0.407 82 E N -0.276 119.921 120.200 -0.005 0.000 2.187 82 E HA -0.259 4.091 4.350 -0.000 0.000 0.199 82 E C 1.886 178.482 176.600 -0.006 0.000 1.004 82 E CA 1.265 57.662 56.400 -0.006 0.000 0.813 82 E CB -0.364 29.333 29.700 -0.005 0.000 0.736 82 E HN 0.646 nan 8.360 nan 0.000 0.468 83 A N 1.525 124.341 122.820 -0.006 0.000 1.872 83 A HA -0.190 4.130 4.320 -0.000 0.000 0.214 83 A C 2.040 179.619 177.584 -0.007 0.000 1.187 83 A CA 1.004 53.037 52.037 -0.007 0.000 0.614 83 A CB -0.242 18.754 19.000 -0.007 0.000 0.826 83 A HN 0.052 nan 8.150 nan 0.000 0.442 84 E N 0.095 120.291 120.200 -0.007 0.000 2.086 84 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 84 E C 1.983 178.579 176.600 -0.008 0.000 1.012 84 E CA 1.494 57.890 56.400 -0.007 0.000 0.812 84 E CB -0.433 29.263 29.700 -0.006 0.000 0.743 84 E HN 0.731 nan 8.360 nan 0.000 0.453 85 I N 1.024 121.590 120.570 -0.008 0.000 2.179 85 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 85 I C 2.042 178.153 176.117 -0.009 0.000 1.088 85 I CA 1.062 62.357 61.300 -0.008 0.000 1.357 85 I CB -0.408 37.587 38.000 -0.007 0.000 1.051 85 I HN 0.114 nan 8.210 nan 0.000 0.409 86 N N -0.216 118.478 118.700 -0.009 0.000 2.289 86 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 86 N C 1.707 177.210 175.510 -0.012 0.000 1.016 86 N CA 1.338 54.382 53.050 -0.010 0.000 0.872 86 N CB -0.004 38.477 38.487 -0.010 0.000 0.973 86 N HN 0.296 nan 8.380 nan 0.000 0.433 87 T N 1.558 116.105 114.554 -0.011 0.000 2.737 87 T HA -0.027 4.323 4.350 -0.000 0.000 0.265 87 T C 1.886 176.578 174.700 -0.013 0.000 1.038 87 T CA 0.577 62.670 62.100 -0.012 0.000 1.144 87 T CB -0.018 68.844 68.868 -0.011 0.000 0.866 87 T HN 0.109 nan 8.240 nan 0.000 0.434 88 L N 0.936 122.152 121.223 -0.012 0.000 2.017 88 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 88 L C 2.451 179.313 176.870 -0.015 0.000 1.073 88 L CA 1.854 56.686 54.840 -0.013 0.000 0.745 88 L CB -0.913 41.139 42.059 -0.012 0.000 0.894 88 L HN 0.344 nan 8.230 nan 0.000 0.432 89 K N -0.497 119.895 120.400 -0.014 0.000 2.074 89 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 89 K C 2.267 178.857 176.600 -0.018 0.000 1.048 89 K CA 1.740 58.017 56.287 -0.015 0.000 0.926 89 K CB -0.117 32.375 32.500 -0.013 0.000 0.713 89 K HN 0.168 nan 8.250 nan 0.000 0.444 90 S N 0.817 116.506 115.700 -0.018 0.000 2.357 90 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 90 S C 1.867 176.454 174.600 -0.022 0.000 1.031 90 S CA 1.023 59.211 58.200 -0.020 0.000 0.982 90 S CB -0.070 63.118 63.200 -0.020 0.000 0.853 90 S HN 0.244 nan 8.310 nan 0.000 0.458 91 K N 0.624 121.012 120.400 -0.019 0.000 2.152 91 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 91 K C 2.001 178.590 176.600 -0.020 0.000 1.048 91 K CA 0.957 57.233 56.287 -0.019 0.000 0.933 91 K CB -0.175 32.316 32.500 -0.015 0.000 0.721 91 K HN 0.202 nan 8.250 nan 0.000 0.447 92 L N 1.198 122.409 121.223 -0.021 0.000 2.068 92 L HA -0.046 4.294 4.340 -0.000 0.000 0.204 92 L C 1.954 178.808 176.870 -0.027 0.000 1.076 92 L CA 1.843 56.668 54.840 -0.025 0.000 0.753 92 L CB -0.679 41.365 42.059 -0.025 0.000 0.910 92 L HN 0.197 nan 8.230 nan 0.000 0.439 93 E N -0.829 119.355 120.200 -0.027 0.000 2.267 93 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 93 E C 2.067 178.647 176.600 -0.033 0.000 0.998 93 E CA 0.800 57.182 56.400 -0.030 0.000 0.830 93 E CB -0.071 29.612 29.700 -0.028 0.000 0.751 93 E HN 0.493 nan 8.360 nan 0.000 0.491 94 L N 0.297 121.502 121.223 -0.030 0.000 2.034 94 L HA -0.096 4.244 4.340 -0.000 0.000 0.203 94 L C 2.116 178.973 176.870 -0.020 0.000 1.074 94 L CA 1.876 56.697 54.840 -0.032 0.000 0.748 94 L CB -1.140 40.901 42.059 -0.030 0.000 0.905 94 L HN 0.206 nan 8.230 nan 0.000 0.439 95 T N 0.967 115.513 114.554 -0.014 0.000 2.653 95 T HA -0.218 4.131 4.350 -0.000 0.000 0.268 95 T C 1.635 176.342 174.700 0.013 0.000 1.035 95 T CA 2.006 64.106 62.100 -0.001 0.000 1.154 95 T CB -0.186 68.673 68.868 -0.015 0.000 0.862 95 T HN 0.327 nan 8.240 nan 0.000 0.441 96 N N 0.641 119.334 118.700 -0.010 0.000 2.106 96 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 96 N C 1.886 177.397 175.510 0.002 0.000 1.029 96 N CA 0.985 54.031 53.050 -0.006 0.000 0.848 96 N CB -0.167 38.299 38.487 -0.035 0.000 1.007 96 N HN 0.414 nan 8.380 nan 0.000 0.423 97 K N 0.112 120.494 120.400 -0.030 0.000 2.057 97 K HA -0.081 4.239 4.320 -0.000 0.000 0.207 97 K C 1.759 178.346 176.600 -0.022 0.000 1.049 97 K CA 0.640 56.890 56.287 -0.060 0.000 0.931 97 K CB -0.273 32.179 32.500 -0.080 0.000 0.714 97 K HN 0.071 nan 8.250 nan 0.000 0.440 98 L N 0.970 122.203 121.223 0.017 0.000 2.201 98 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 98 L C 2.345 179.296 176.870 0.136 0.000 1.105 98 L CA 1.664 56.553 54.840 0.082 0.000 0.775 98 L CB -0.557 41.541 42.059 0.065 0.000 0.913 98 L HN 0.290 nan 8.230 nan 0.000 0.440 99 H N -0.524 118.554 119.070 0.013 0.000 2.307 99 H HA -0.076 4.479 4.556 -0.000 0.000 0.303 99 H C 1.940 177.261 175.328 -0.011 0.000 1.073 99 H CA 1.385 57.443 56.048 0.017 0.000 1.338 99 H CB 0.215 29.981 29.762 0.007 0.000 1.389 99 H HN 0.385 nan 8.280 nan 0.000 0.503 100 A N 0.890 123.586 122.820 -0.206 0.000 1.978 100 A HA -0.204 4.116 4.320 -0.000 0.000 0.220 100 A C 2.317 179.684 177.584 -0.363 0.000 1.170 100 A CA 1.465 53.125 52.037 -0.628 0.000 0.636 100 A CB -1.187 17.163 19.000 -1.084 0.000 0.810 100 A HN 0.533 nan 8.150 nan 0.000 0.448 101 F N 2.016 121.789 119.950 -0.295 0.000 2.075 101 F HA -0.183 4.344 4.527 -0.000 0.000 0.297 101 F C 2.769 178.489 175.800 -0.133 0.000 1.113 101 F CA 1.998 59.887 58.000 -0.185 0.000 1.218 101 F CB -0.650 38.275 39.000 -0.124 0.000 0.984 101 F HN 0.310 nan 8.300 nan 0.000 0.472 102 S N -0.489 115.099 115.700 -0.185 0.000 2.474 102 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 102 S C 1.512 175.985 174.600 -0.212 0.000 0.997 102 S CA 0.854 58.911 58.200 -0.239 0.000 0.949 102 S CB -0.525 62.622 63.200 -0.087 0.000 0.766 102 S HN 0.300 nan 8.310 nan 0.000 0.517 103 M N 1.196 120.670 119.600 -0.210 0.000 2.571 103 M HA 0.326 4.806 4.480 -0.000 0.000 0.235 103 M C 1.540 177.844 176.300 0.006 0.000 1.216 103 M CA 0.192 55.443 55.300 -0.081 0.000 0.979 103 M CB -0.989 31.593 32.600 -0.029 0.000 1.616 103 M HN 0.587 nan 8.290 nan 0.000 0.469 104 G N 1.405 110.133 108.800 -0.119 0.000 2.168 104 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.263 104 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.263 104 G C 0.383 175.270 174.900 -0.021 0.000 0.977 104 G CA 0.557 45.606 45.100 -0.086 0.000 0.659 104 G HN 0.527 nan 8.290 nan 0.000 0.533 105 K N 0.928 121.300 120.400 -0.048 0.000 2.419 105 K HA 0.193 4.513 4.320 -0.000 0.000 0.282 105 K C 0.492 177.087 176.600 -0.009 0.000 1.056 105 K CA -0.097 56.162 56.287 -0.046 0.000 1.035 105 K CB 0.268 32.530 32.500 -0.395 0.000 0.921 105 K HN 0.053 nan 8.250 nan 0.000 0.472 106 K N 2.388 122.803 120.400 0.026 0.000 2.185 106 K HA 0.095 4.415 4.320 -0.000 0.000 0.271 106 K C -0.186 176.430 176.600 0.027 0.000 1.013 106 K CA -0.324 55.987 56.287 0.040 0.000 0.943 106 K CB 1.148 33.674 32.500 0.043 0.000 0.998 106 K HN 0.576 nan 8.250 nan 0.000 0.468 107 S N 0.712 116.433 115.700 0.035 0.000 2.626 107 S HA 0.115 4.585 4.470 -0.000 0.000 0.303 107 S C 1.240 175.844 174.600 0.006 0.000 1.256 107 S CA 0.733 58.941 58.200 0.012 0.000 1.069 107 S CB -0.263 62.944 63.200 0.012 0.000 0.807 107 S HN 0.824 nan 8.310 nan 0.000 0.500 108 G N 2.262 111.061 108.800 -0.003 0.000 2.187 108 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.261 108 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.261 108 G C -0.218 174.687 174.900 0.008 0.000 1.000 108 G CA 0.163 45.264 45.100 0.001 0.000 0.718 108 G HN 0.530 nan 8.290 nan 0.000 0.519 109 K N 0.505 120.912 120.400 0.011 0.000 2.345 109 K HA 0.347 4.667 4.320 -0.000 0.000 0.255 109 K C 0.483 177.084 176.600 0.002 0.000 0.934 109 K CA -0.846 55.449 56.287 0.014 0.000 0.801 109 K CB 1.749 34.267 32.500 0.029 0.000 1.137 109 K HN 0.592 nan 8.250 nan 0.000 0.424 110 K N 2.776 123.150 120.400 -0.043 0.000 2.447 110 K HA 0.134 4.453 4.320 -0.000 0.000 0.281 110 K C -0.088 176.279 176.600 -0.389 0.000 1.031 110 K CA -0.045 56.166 56.287 -0.127 0.000 1.019 110 K CB -0.175 32.210 32.500 -0.193 0.000 0.918 110 K HN 0.482 nan 8.250 nan 0.000 0.476 111 F N 0.690 120.351 119.950 -0.481 0.000 2.399 111 F HA 0.611 5.138 4.527 0.000 0.000 0.328 111 F C -1.103 174.332 175.800 -0.608 0.000 1.084 111 F CA -1.526 56.170 58.000 -0.507 0.000 1.053 111 F CB 0.722 39.633 39.000 -0.148 0.000 1.209 111 F HN 0.251 nan 8.300 nan 0.000 0.502 112 F N 2.275 122.173 119.950 -0.086 0.000 2.469 112 F HA 0.683 5.210 4.527 -0.000 0.000 0.332 112 F C -0.286 175.428 175.800 -0.143 0.000 1.103 112 F CA -1.084 56.801 58.000 -0.190 0.000 0.979 112 F CB 1.693 40.643 39.000 -0.084 0.000 1.137 112 F HN 0.350 nan 8.300 nan 0.000 0.463 113 V N 0.707 120.618 119.914 -0.006 0.000 3.113 113 V HA 0.872 4.992 4.120 -0.000 0.000 0.316 113 V C -0.342 175.755 176.094 0.005 0.000 1.125 113 V CA -0.707 61.616 62.300 0.039 0.000 1.026 113 V CB 2.242 34.147 31.823 0.137 0.000 1.080 113 V HN 0.834 nan 8.190 nan 0.000 0.444 114 T N 0.345 114.883 114.554 -0.026 0.000 2.827 114 T HA 0.269 4.619 4.350 -0.000 0.000 0.328 114 T C -0.557 174.058 174.700 -0.142 0.000 1.598 114 T CA -0.134 61.897 62.100 -0.115 0.000 1.043 114 T CB 1.482 70.198 68.868 -0.254 0.000 1.447 114 T HN 0.929 nan 8.240 nan 0.000 0.491 115 N N 1.506 120.148 118.700 -0.097 0.000 2.205 115 N HA 0.117 4.857 4.740 -0.000 0.000 0.201 115 N C 0.610 176.144 175.510 0.040 0.000 1.128 115 N CA 0.248 53.291 53.050 -0.011 0.000 0.867 115 N CB -0.209 38.302 38.487 0.039 0.000 0.996 115 N HN 0.788 nan 8.380 nan 0.000 0.503 116 H N -1.052 118.047 119.070 0.049 0.000 3.641 116 H HA -0.162 4.393 4.556 -0.001 0.000 0.193 116 H C -0.514 174.834 175.328 0.034 0.000 1.013 116 H CA 1.140 57.211 56.048 0.038 0.000 1.212 116 H CB -1.467 28.314 29.762 0.033 0.000 1.089 116 H HN 0.578 nan 8.280 nan 0.000 0.339 117 E N 1.641 121.905 120.200 0.107 0.000 2.384 117 E HA 0.131 4.481 4.350 -0.000 0.000 0.266 117 E C 0.281 176.927 176.600 0.075 0.000 1.012 117 E CA -0.149 56.300 56.400 0.082 0.000 0.901 117 E CB 0.592 30.329 29.700 0.062 0.000 0.967 117 E HN 0.213 nan 8.360 nan 0.000 0.435 118 R N 5.146 125.681 120.500 0.058 0.000 2.368 118 R HA 0.488 4.828 4.340 -0.000 0.000 0.302 118 R C 0.087 176.421 176.300 0.057 0.000 1.002 118 R CA -0.351 55.774 56.100 0.042 0.000 0.929 118 R CB 1.074 31.367 30.300 -0.012 0.000 1.073 118 R HN 0.596 nan 8.270 nan 0.000 0.464 119 M N 0.038 119.705 119.600 0.112 0.000 2.833 119 M HA 0.520 4.999 4.480 -0.000 0.000 0.270 119 M C -3.097 173.367 176.300 0.273 0.000 1.209 119 M CA -2.428 52.954 55.300 0.136 0.000 0.826 119 M CB 2.333 34.994 32.600 0.102 0.000 1.657 119 M HN 0.120 nan 8.290 nan 0.000 0.492 120 P HA 0.209 nan 4.420 nan 0.000 0.274 120 P C 0.001 177.384 177.300 0.138 0.000 1.246 120 P CA -0.358 62.890 63.100 0.247 0.000 0.795 120 P CB 0.378 32.148 31.700 0.117 0.000 1.006 121 F N 2.000 121.720 119.950 -0.383 0.000 2.065 121 F HA -0.279 4.247 4.527 -0.001 0.000 0.298 121 F C 2.325 177.961 175.800 -0.274 0.000 1.112 121 F CA 2.705 60.289 58.000 -0.694 0.000 1.212 121 F CB -1.228 37.215 39.000 -0.928 0.000 0.975 121 F HN 0.319 nan 8.300 nan 0.000 0.476 122 S N 0.109 115.704 115.700 -0.175 0.000 2.380 122 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 122 S C 2.006 176.490 174.600 -0.192 0.000 1.043 122 S CA 1.509 59.590 58.200 -0.199 0.000 1.038 122 S CB -0.736 62.421 63.200 -0.073 0.000 0.872 122 S HN 0.410 nan 8.310 nan 0.000 0.456 123 K N 0.845 121.179 120.400 -0.110 0.000 2.148 123 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 123 K C 2.260 178.806 176.600 -0.090 0.000 1.050 123 K CA 1.063 57.310 56.287 -0.067 0.000 0.942 123 K CB -0.669 31.829 32.500 -0.002 0.000 0.724 123 K HN 0.442 nan 8.250 nan 0.000 0.446 124 V N 1.459 121.294 119.914 -0.132 0.000 2.346 124 V HA -0.158 3.962 4.120 -0.000 0.000 0.244 124 V C 2.307 178.262 176.094 -0.233 0.000 1.037 124 V CA 1.367 63.594 62.300 -0.122 0.000 1.029 124 V CB -0.391 31.412 31.823 -0.034 0.000 0.663 124 V HN 0.254 nan 8.190 nan 0.000 0.454 125 K N 0.268 120.402 120.400 -0.443 0.000 2.089 125 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 125 K C 2.230 178.698 176.600 -0.220 0.000 1.048 125 K CA 1.783 57.821 56.287 -0.416 0.000 0.926 125 K CB -0.367 31.816 32.500 -0.527 0.000 0.714 125 K HN 0.501 nan 8.250 nan 0.000 0.448 126 A N 0.817 123.531 122.820 -0.175 0.000 1.897 126 A HA -0.108 4.212 4.320 -0.000 0.000 0.215 126 A C 1.985 179.529 177.584 -0.067 0.000 1.181 126 A CA 0.847 52.823 52.037 -0.102 0.000 0.620 126 A CB -0.435 18.516 19.000 -0.081 0.000 0.821 126 A HN 0.247 nan 8.150 nan 0.000 0.443 127 L N 0.033 121.218 121.223 -0.062 0.000 2.046 127 L HA -0.169 4.170 4.340 -0.000 0.000 0.208 127 L C 2.361 179.220 176.870 -0.019 0.000 1.077 127 L CA 2.079 56.903 54.840 -0.027 0.000 0.747 127 L CB -0.955 41.095 42.059 -0.014 0.000 0.896 127 L HN 0.468 nan 8.230 nan 0.000 0.432 128 c N -1.582 116.983 118.600 -0.058 0.000 2.440 128 c HA -0.084 4.486 4.570 -0.000 0.000 0.278 128 c C 3.172 177.239 174.090 -0.037 0.000 1.295 128 c CA 1.042 57.327 56.329 -0.074 0.000 1.738 128 c CB -1.041 41.384 42.510 -0.141 0.000 1.987 128 c HN 0.727 nan 8.230 nan 0.000 0.492 129 S N 0.267 115.942 115.700 -0.042 0.000 2.402 129 S HA -0.165 4.305 4.470 -0.000 0.000 0.229 129 S C 1.973 176.583 174.600 0.016 0.000 1.021 129 S CA 1.330 59.519 58.200 -0.017 0.000 0.974 129 S CB -0.451 62.728 63.200 -0.036 0.000 0.800 129 S HN 0.706 nan 8.310 nan 0.000 0.484 130 E N 0.178 120.386 120.200 0.014 0.000 2.338 130 E HA -0.041 4.308 4.350 -0.000 0.000 0.197 130 E C 1.228 177.860 176.600 0.053 0.000 1.007 130 E CA 0.681 57.096 56.400 0.025 0.000 0.849 130 E CB -0.006 29.703 29.700 0.015 0.000 0.774 130 E HN 0.562 nan 8.360 nan 0.000 0.506 131 L N -0.348 120.933 121.223 0.096 0.000 2.640 131 L HA 0.260 4.600 4.340 -0.000 0.000 0.230 131 L C 0.661 177.680 176.870 0.248 0.000 1.123 131 L CA -0.066 54.876 54.840 0.169 0.000 0.900 131 L CB 0.204 42.434 42.059 0.284 0.000 1.146 131 L HN 0.021 nan 8.230 nan 0.000 0.484 132 R N -0.582 120.017 120.500 0.165 0.000 3.951 132 R HA -0.152 4.188 4.340 -0.000 0.000 0.352 132 R C 0.721 177.150 176.300 0.215 0.000 1.178 132 R CA 0.453 56.646 56.100 0.155 0.000 0.949 132 R CB -2.183 28.195 30.300 0.130 0.000 1.452 132 R HN 0.521 nan 8.270 nan 0.000 0.540 133 G N -0.712 108.194 108.800 0.177 0.000 2.736 133 G HA2 0.654 4.614 3.960 -0.000 0.000 0.229 133 G HA3 0.654 4.614 3.960 -0.000 0.000 0.229 133 G C -0.341 174.434 174.900 -0.208 0.000 1.380 133 G CA 0.071 45.046 45.100 -0.208 0.000 1.040 133 G HN 0.037 nan 8.290 nan 0.000 0.568 134 T N -1.473 112.889 114.554 -0.319 0.000 2.816 134 T HA 0.412 4.762 4.350 -0.000 0.000 0.299 134 T C -0.607 173.992 174.700 -0.168 0.000 1.230 134 T CA -0.363 61.633 62.100 -0.172 0.000 1.007 134 T CB 1.743 70.556 68.868 -0.092 0.000 1.289 134 T HN 0.348 nan 8.240 nan 0.000 0.508 135 V N 2.253 122.115 119.914 -0.087 0.000 2.585 135 V HA 0.424 4.544 4.120 -0.000 0.000 0.296 135 V C 1.043 177.143 176.094 0.010 0.000 1.035 135 V CA -0.628 61.653 62.300 -0.032 0.000 1.084 135 V CB 0.376 32.220 31.823 0.036 0.000 0.953 135 V HN 1.108 nan 8.190 nan 0.000 0.483 136 A N 6.681 129.507 122.820 0.009 0.000 2.598 136 A HA 0.240 4.560 4.320 -0.000 0.000 0.239 136 A C -0.027 177.556 177.584 -0.002 0.000 1.032 136 A CA 0.521 52.577 52.037 0.032 0.000 0.760 136 A CB -0.374 18.533 19.000 -0.156 0.000 0.946 136 A HN 0.772 nan 8.150 nan 0.000 0.512 137 I N 5.321 125.940 120.570 0.081 0.000 2.495 137 I HA 0.247 4.416 4.170 -0.000 0.000 0.277 137 I C -2.317 173.867 176.117 0.112 0.000 1.045 137 I CA -1.859 59.503 61.300 0.103 0.000 1.135 137 I CB 2.120 40.214 38.000 0.157 0.000 1.241 137 I HN 0.479 nan 8.210 nan 0.000 0.469 138 P HA 0.253 nan 4.420 nan 0.000 0.282 138 P C -0.172 177.322 177.300 0.323 0.000 1.274 138 P CA -0.328 62.858 63.100 0.142 0.000 0.770 138 P CB 1.183 32.984 31.700 0.168 0.000 0.867 139 R N 2.469 123.052 120.500 0.138 0.000 2.397 139 R HA 0.150 4.490 4.340 -0.000 0.000 0.241 139 R C 0.159 176.180 176.300 -0.464 0.000 0.914 139 R CA 0.060 56.215 56.100 0.091 0.000 1.071 139 R CB 0.194 30.514 30.300 0.034 0.000 1.116 139 R HN 0.648 nan 8.270 nan 0.000 0.524 140 N N -2.700 115.560 118.700 -0.733 0.000 3.020 140 N HA 0.207 4.947 4.740 -0.000 0.000 0.248 140 N C 0.124 175.232 175.510 -0.671 0.000 1.480 140 N CA -0.302 52.119 53.050 -1.049 0.000 0.874 140 N CB 0.355 38.590 38.487 -0.420 0.000 1.433 140 N HN -0.201 nan 8.380 nan 0.000 0.530 141 A N -0.152 122.430 122.820 -0.397 0.000 1.883 141 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 141 A C 1.767 179.328 177.584 -0.039 0.000 1.186 141 A CA 2.136 54.122 52.037 -0.084 0.000 0.624 141 A CB -1.192 17.788 19.000 -0.033 0.000 0.822 141 A HN 0.865 nan 8.150 nan 0.000 0.444 142 E N 0.117 120.286 120.200 -0.052 0.000 2.013 142 E HA -0.296 4.054 4.350 -0.000 0.000 0.202 142 E C 1.859 178.490 176.600 0.052 0.000 1.018 142 E CA 1.783 58.188 56.400 0.008 0.000 0.834 142 E CB -0.382 29.325 29.700 0.012 0.000 0.770 142 E HN 0.718 nan 8.360 nan 0.000 0.459 143 E N 0.233 120.473 120.200 0.066 0.000 2.130 143 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 143 E C 2.031 178.622 176.600 -0.015 0.000 0.998 143 E CA 1.355 57.842 56.400 0.146 0.000 0.806 143 E CB -0.256 29.557 29.700 0.189 0.000 0.738 143 E HN 0.296 nan 8.360 nan 0.000 0.459 144 N N 1.262 119.975 118.700 0.022 0.000 2.013 144 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 144 N C 1.678 177.200 175.510 0.020 0.000 1.051 144 N CA 1.690 54.779 53.050 0.065 0.000 0.851 144 N CB -0.043 38.566 38.487 0.205 0.000 1.044 144 N HN -0.033 nan 8.380 nan 0.000 0.422 145 K N -0.177 120.248 120.400 0.043 0.000 2.127 145 K HA -0.214 4.105 4.320 -0.000 0.000 0.208 145 K C 1.819 178.442 176.600 0.038 0.000 1.047 145 K CA 1.437 57.747 56.287 0.039 0.000 0.927 145 K CB -0.335 32.189 32.500 0.039 0.000 0.716 145 K HN 0.303 nan 8.250 nan 0.000 0.450 146 A N 1.431 124.287 122.820 0.059 0.000 1.841 146 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 146 A C 2.123 179.744 177.584 0.062 0.000 1.199 146 A CA 1.865 53.973 52.037 0.120 0.000 0.621 146 A CB -0.788 18.381 19.000 0.281 0.000 0.835 146 A HN 0.353 nan 8.150 nan 0.000 0.445 147 I N -0.279 120.218 120.570 -0.122 0.000 2.087 147 I HA -0.408 3.762 4.170 -0.000 0.000 0.240 147 I C 2.883 178.949 176.117 -0.084 0.000 1.054 147 I CA 2.209 63.361 61.300 -0.247 0.000 1.311 147 I CB -0.422 37.269 38.000 -0.515 0.000 1.024 147 I HN 0.630 nan 8.210 nan 0.000 0.402 148 Q N 1.016 120.784 119.800 -0.053 0.000 2.173 148 Q HA -0.297 4.043 4.340 -0.000 0.000 0.208 148 Q C 1.689 177.701 176.000 0.020 0.000 0.989 148 Q CA 2.118 57.918 55.803 -0.006 0.000 0.872 148 Q CB -0.147 28.602 28.738 0.019 0.000 0.909 148 Q HN 0.595 nan 8.270 nan 0.000 0.420 149 E N -0.736 119.483 120.200 0.032 0.000 2.502 149 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 149 E C 1.601 178.242 176.600 0.068 0.000 1.062 149 E CA 0.320 56.749 56.400 0.050 0.000 0.867 149 E CB 0.585 30.316 29.700 0.052 0.000 0.888 149 E HN 0.209 nan 8.360 nan 0.000 0.510 150 V N 0.374 120.326 119.914 0.063 0.000 2.672 150 V HA 0.004 4.124 4.120 -0.000 0.000 0.242 150 V C 2.074 178.210 176.094 0.071 0.000 1.059 150 V CA 1.380 63.723 62.300 0.071 0.000 1.081 150 V CB 0.135 32.003 31.823 0.074 0.000 0.752 150 V HN 0.262 nan 8.190 nan 0.000 0.472 151 A N -0.798 122.051 122.820 0.049 0.000 1.854 151 A HA -0.109 4.210 4.320 -0.000 0.000 0.214 151 A C 1.679 179.355 177.584 0.153 0.000 1.192 151 A CA 1.642 53.721 52.037 0.071 0.000 0.611 151 A CB -0.177 18.832 19.000 0.016 0.000 0.832 151 A HN 0.367 nan 8.150 nan 0.000 0.442 152 K N -1.354 119.105 120.400 0.098 0.000 3.584 152 K HA -0.173 4.147 4.320 -0.000 0.000 0.300 152 K C 0.550 177.183 176.600 0.055 0.000 1.285 152 K CA 1.862 58.196 56.287 0.079 0.000 1.008 152 K CB -2.746 29.811 32.500 0.095 0.000 1.271 152 K HN 0.986 nan 8.250 nan 0.000 0.447 153 T N -3.538 111.053 114.554 0.062 0.000 2.618 153 T HA 0.548 4.898 4.350 -0.000 0.000 0.293 153 T C -0.474 174.240 174.700 0.024 0.000 1.093 153 T CA -0.004 62.123 62.100 0.045 0.000 1.061 153 T CB 1.790 70.695 68.868 0.061 0.000 1.498 153 T HN 0.154 nan 8.240 nan 0.000 0.494 154 S N 0.281 115.993 115.700 0.021 0.000 2.565 154 S HA 0.754 5.224 4.470 -0.000 0.000 0.274 154 S C -0.054 174.502 174.600 -0.073 0.000 1.309 154 S CA -0.381 57.788 58.200 -0.050 0.000 1.043 154 S CB 0.470 63.623 63.200 -0.077 0.000 0.939 154 S HN 1.506 nan 8.310 nan 0.000 0.504 155 A N 2.214 124.927 122.820 -0.178 0.000 2.572 155 A HA 0.728 5.048 4.320 -0.000 0.000 0.295 155 A C -0.748 176.702 177.584 -0.223 0.000 1.072 155 A CA -0.968 50.974 52.037 -0.157 0.000 0.691 155 A CB 0.699 19.668 19.000 -0.052 0.000 1.291 155 A HN 0.734 nan 8.150 nan 0.000 0.404 156 F N 0.458 120.411 119.950 0.004 0.000 2.444 156 F HA 0.500 5.026 4.527 -0.001 0.000 0.331 156 F C 0.496 176.263 175.800 -0.056 0.000 1.167 156 F CA 0.312 58.302 58.000 -0.016 0.000 1.262 156 F CB 0.678 39.818 39.000 0.234 0.000 1.196 156 F HN 0.340 nan 8.300 nan 0.000 0.583 157 L N 0.595 121.873 121.223 0.093 0.000 2.341 157 L HA 0.446 4.786 4.340 -0.000 0.000 0.267 157 L C 0.936 177.856 176.870 0.084 0.000 1.009 157 L CA -0.989 53.816 54.840 -0.058 0.000 0.819 157 L CB 1.625 43.455 42.059 -0.382 0.000 1.323 157 L HN 0.752 nan 8.230 nan 0.000 0.425 158 G N 2.462 111.329 108.800 0.111 0.000 3.327 158 G HA2 0.189 4.149 3.960 -0.000 0.000 0.218 158 G HA3 0.189 4.149 3.960 -0.000 0.000 0.218 158 G C 0.139 175.139 174.900 0.166 0.000 1.261 158 G CA 0.233 45.460 45.100 0.212 0.000 1.438 158 G HN 0.344 nan 8.290 nan 0.000 0.530 159 I N 0.678 121.258 120.570 0.015 0.000 2.509 159 I HA 0.519 4.688 4.170 -0.000 0.000 0.293 159 I C 0.091 176.176 176.117 -0.053 0.000 1.020 159 I CA -0.657 60.611 61.300 -0.053 0.000 1.088 159 I CB 2.501 40.375 38.000 -0.210 0.000 1.267 159 I HN 0.144 nan 8.210 nan 0.000 0.430 160 T N 0.136 114.693 114.554 0.005 0.000 2.792 160 T HA 0.354 4.704 4.350 -0.000 0.000 0.303 160 T C -0.921 173.658 174.700 -0.203 0.000 1.310 160 T CA -0.675 61.384 62.100 -0.067 0.000 1.007 160 T CB 2.209 70.968 68.868 -0.182 0.000 1.335 160 T HN 0.693 nan 8.240 nan 0.000 0.504 161 D N -0.837 119.275 120.400 -0.481 0.000 2.740 161 D HA 0.147 4.787 4.640 -0.000 0.000 0.301 161 D C 0.606 176.694 176.300 -0.354 0.000 1.408 161 D CA -0.361 53.257 54.000 -0.636 0.000 0.808 161 D CB 0.061 39.992 40.800 -1.448 0.000 1.128 161 D HN 0.771 nan 8.370 nan 0.000 0.465 162 E N 0.195 120.263 120.200 -0.220 0.000 2.130 162 E HA -0.142 4.207 4.350 -0.000 0.000 0.196 162 E C 1.867 178.403 176.600 -0.107 0.000 0.998 162 E CA 1.271 57.591 56.400 -0.134 0.000 0.806 162 E CB 0.244 29.899 29.700 -0.075 0.000 0.738 162 E HN 0.161 nan 8.360 nan 0.000 0.459 163 V N 0.447 120.300 119.914 -0.101 0.000 2.346 163 V HA -0.077 4.043 4.120 -0.000 0.000 0.244 163 V C 0.986 177.034 176.094 -0.078 0.000 1.037 163 V CA 1.324 63.582 62.300 -0.071 0.000 1.029 163 V CB 0.136 31.931 31.823 -0.047 0.000 0.663 163 V HN 0.146 nan 8.190 nan 0.000 0.454 164 T N 0.617 115.107 114.554 -0.105 0.000 2.930 164 T HA 0.329 4.679 4.350 -0.000 0.000 0.313 164 T C -0.615 173.998 174.700 -0.146 0.000 1.019 164 T CA -0.349 61.695 62.100 -0.094 0.000 1.004 164 T CB 1.676 70.507 68.868 -0.062 0.000 0.987 164 T HN 0.287 nan 8.240 nan 0.000 0.456 165 E N 1.970 122.092 120.200 -0.131 0.000 2.465 165 E HA 0.354 4.704 4.350 -0.000 0.000 0.260 165 E C 1.327 177.850 176.600 -0.128 0.000 0.980 165 E CA 1.506 57.812 56.400 -0.157 0.000 0.927 165 E CB -0.179 29.462 29.700 -0.098 0.000 0.934 165 E HN 0.926 nan 8.360 nan 0.000 0.459 166 G N 3.798 112.497 108.800 -0.169 0.000 2.141 166 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.242 166 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.242 166 G C 0.167 175.092 174.900 0.041 0.000 0.982 166 G CA 0.426 45.521 45.100 -0.008 0.000 0.662 166 G HN 0.610 nan 8.290 nan 0.000 0.527 167 Q N -0.088 119.654 119.800 -0.097 0.000 3.300 167 Q HA 0.601 4.940 4.340 -0.000 0.000 0.271 167 Q C -0.335 175.631 176.000 -0.057 0.000 0.926 167 Q CA -0.986 54.819 55.803 0.003 0.000 0.788 167 Q CB -0.080 28.648 28.738 -0.017 0.000 1.385 167 Q HN 0.162 nan 8.270 nan 0.000 0.424 168 F N 2.318 122.295 119.950 0.045 0.000 2.608 168 F HA 0.112 4.639 4.527 -0.000 0.000 0.380 168 F C 0.676 176.427 175.800 -0.082 0.000 1.083 168 F CA 0.573 58.581 58.000 0.013 0.000 1.266 168 F CB 0.378 39.447 39.000 0.115 0.000 1.076 168 F HN 0.354 nan 8.300 nan 0.000 0.574 169 M N 2.924 122.516 119.600 -0.013 0.000 2.796 169 M HA 0.387 4.867 4.480 -0.000 0.000 0.303 169 M C -0.940 175.276 176.300 -0.140 0.000 1.240 169 M CA -1.039 54.219 55.300 -0.071 0.000 0.831 169 M CB 1.685 34.288 32.600 0.005 0.000 1.750 169 M HN 0.389 nan 8.290 nan 0.000 0.484 170 Y N -0.347 120.010 120.300 0.094 0.000 2.334 170 Y HA 0.258 4.808 4.550 -0.000 0.000 0.328 170 Y C 1.523 177.467 175.900 0.073 0.000 1.130 170 Y CA -0.656 57.494 58.100 0.084 0.000 1.163 170 Y CB 0.862 39.369 38.460 0.079 0.000 1.207 170 Y HN 0.497 nan 8.280 nan 0.000 0.471 171 V N -1.122 118.932 119.914 0.233 0.000 2.568 171 V HA -0.237 3.883 4.120 -0.000 0.000 0.253 171 V C 1.384 177.555 176.094 0.129 0.000 1.072 171 V CA 2.274 64.671 62.300 0.162 0.000 1.084 171 V CB -1.357 30.557 31.823 0.151 0.000 0.676 171 V HN 0.957 nan 8.190 nan 0.000 0.469 172 T N -2.330 112.317 114.554 0.154 0.000 3.129 172 T HA 0.513 4.863 4.350 -0.000 0.000 0.251 172 T C 0.985 175.748 174.700 0.106 0.000 1.117 172 T CA 0.530 62.687 62.100 0.095 0.000 1.034 172 T CB -0.492 68.407 68.868 0.052 0.000 0.968 172 T HN 1.931 nan 8.240 nan 0.000 0.526 173 G N -0.546 108.353 108.800 0.164 0.000 2.617 173 G HA2 0.454 4.414 3.960 -0.000 0.000 0.686 173 G HA3 0.454 4.414 3.960 -0.000 0.000 0.686 173 G C 0.016 175.053 174.900 0.228 0.000 1.214 173 G CA -0.528 44.663 45.100 0.151 0.000 0.796 173 G HN 1.817 nan 8.290 nan 0.000 0.654 174 G N 0.257 109.169 108.800 0.188 0.000 2.731 174 G HA2 0.229 4.189 3.960 -0.000 0.000 0.686 174 G HA3 0.229 4.189 3.960 -0.000 0.000 0.686 174 G C 0.171 175.235 174.900 0.273 0.000 1.395 174 G CA 0.304 45.536 45.100 0.219 0.000 0.870 174 G HN 1.361 nan 8.290 nan 0.000 0.591 175 R N -0.022 120.592 120.500 0.190 0.000 2.784 175 R HA 0.361 4.701 4.340 -0.000 0.000 0.266 175 R C 0.726 177.134 176.300 0.180 0.000 1.044 175 R CA -0.626 55.553 56.100 0.132 0.000 1.151 175 R CB 0.259 30.630 30.300 0.118 0.000 1.037 175 R HN 0.402 nan 8.270 nan 0.000 0.478 176 L N 1.143 122.363 121.223 -0.005 0.000 2.461 176 L HA 0.001 4.341 4.340 -0.000 0.000 0.272 176 L C 1.451 178.463 176.870 0.237 0.000 1.197 176 L CA 1.145 55.969 54.840 -0.027 0.000 0.836 176 L CB 1.074 43.093 42.059 -0.066 0.000 1.105 176 L HN 0.897 nan 8.230 nan 0.000 0.477 177 T N -0.565 114.213 114.554 0.373 0.000 3.043 177 T HA 0.243 4.593 4.350 -0.000 0.000 0.272 177 T C -0.375 174.486 174.700 0.269 0.000 0.990 177 T CA -0.158 62.103 62.100 0.268 0.000 0.897 177 T CB -0.176 68.837 68.868 0.243 0.000 1.111 177 T HN 0.396 nan 8.240 nan 0.000 0.529 178 Y N 1.328 121.692 120.300 0.108 0.000 2.521 178 Y HA 0.586 5.136 4.550 -0.000 0.000 0.328 178 Y C -1.218 174.582 175.900 -0.168 0.000 1.151 178 Y CA -0.907 57.181 58.100 -0.020 0.000 1.054 178 Y CB 1.384 39.846 38.460 0.004 0.000 1.338 178 Y HN 0.223 nan 8.280 nan 0.000 0.453 179 S N 3.044 117.912 115.700 -1.386 0.000 2.732 179 S HA 0.652 5.122 4.470 -0.000 0.000 0.293 179 S C -1.298 171.925 174.600 -2.295 0.000 1.159 179 S CA -0.533 56.462 58.200 -2.007 0.000 0.847 179 S CB 2.032 64.458 63.200 -1.290 0.000 1.169 179 S HN 0.874 nan 8.310 nan 0.000 0.501 180 N N -0.606 116.548 118.700 -2.577 0.000 2.528 180 N HA 0.241 4.981 4.740 -0.000 0.000 0.266 180 N C -1.673 173.204 175.510 -1.055 0.000 1.528 180 N CA -0.460 51.664 53.050 -1.543 0.000 0.959 180 N CB -0.086 37.622 38.487 -1.299 0.000 1.430 180 N HN 0.710 nan 8.380 nan 0.000 0.511 181 W N 1.646 122.559 121.300 -0.644 0.000 2.160 181 W HA 0.138 4.797 4.660 -0.001 0.000 0.352 181 W C 1.365 177.782 176.519 -0.169 0.000 1.288 181 W CA -0.326 56.880 57.345 -0.232 0.000 1.279 181 W CB 0.617 29.963 29.460 -0.189 0.000 1.181 181 W HN -0.021 nan 8.180 nan 0.000 0.593 182 K N 1.419 121.960 120.400 0.235 0.000 2.140 182 K HA 0.091 4.411 4.320 -0.000 0.000 0.237 182 K C 0.191 176.822 176.600 0.052 0.000 1.045 182 K CA -0.618 55.727 56.287 0.096 0.000 0.896 182 K CB 0.380 32.934 32.500 0.089 0.000 1.122 182 K HN 0.309 nan 8.250 nan 0.000 0.503 183 K N 1.206 121.612 120.400 0.011 0.000 2.350 183 K HA -0.059 4.260 4.320 -0.000 0.000 0.279 183 K C -0.914 175.664 176.600 -0.038 0.000 1.027 183 K CA 0.354 56.632 56.287 -0.015 0.000 0.969 183 K CB 0.356 32.845 32.500 -0.019 0.000 0.954 183 K HN 0.639 nan 8.250 nan 0.000 0.474 184 D N 1.797 122.159 120.400 -0.062 0.000 2.907 184 D HA -0.138 4.501 4.640 -0.000 0.000 0.226 184 D C -0.825 175.391 176.300 -0.140 0.000 1.141 184 D CA 1.083 55.027 54.000 -0.094 0.000 0.779 184 D CB -0.431 40.322 40.800 -0.079 0.000 1.095 184 D HN 0.567 nan 8.370 nan 0.000 0.430 185 E N -0.163 119.923 120.200 -0.189 0.000 2.367 185 E HA 0.441 4.791 4.350 -0.000 0.000 0.273 185 E C -2.323 173.799 176.600 -0.797 0.000 0.903 185 E CA -1.535 54.653 56.400 -0.354 0.000 0.764 185 E CB 2.480 32.092 29.700 -0.146 0.000 1.252 185 E HN -0.040 nan 8.360 nan 0.000 0.446 186 P HA 0.195 nan 4.420 nan 0.000 0.276 186 P C -0.033 177.017 177.300 -0.417 0.000 1.244 186 P CA -0.209 62.302 63.100 -0.981 0.000 0.801 186 P CB 0.925 31.797 31.700 -1.380 0.000 1.006 187 N N -0.135 118.432 118.700 -0.221 0.000 2.159 187 N HA -0.011 4.729 4.740 -0.000 0.000 0.217 187 N C 0.230 175.727 175.510 -0.022 0.000 1.223 187 N CA -0.034 52.949 53.050 -0.111 0.000 0.896 187 N CB -0.787 37.637 38.487 -0.105 0.000 1.064 187 N HN 0.279 nan 8.380 nan 0.000 0.518 188 D N 0.967 121.374 120.400 0.010 0.000 2.811 188 D HA -0.280 4.360 4.640 -0.000 0.000 0.231 188 D C -0.460 175.892 176.300 0.086 0.000 1.157 188 D CA 0.621 54.647 54.000 0.043 0.000 0.716 188 D CB -2.262 38.547 40.800 0.015 0.000 1.077 188 D HN 0.691 nan 8.370 nan 0.000 0.428 189 H N -0.931 118.127 119.070 -0.020 0.000 3.140 189 H HA 0.258 4.815 4.556 0.000 0.000 0.316 189 H C 1.621 176.947 175.328 -0.003 0.000 0.986 189 H CA 1.219 57.259 56.048 -0.013 0.000 1.397 189 H CB 0.022 29.777 29.762 -0.011 0.000 1.377 189 H HN 0.512 nan 8.280 nan 0.000 0.585 190 G N 3.207 112.018 108.800 0.018 0.000 2.514 190 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.265 190 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.265 190 G C 1.095 175.964 174.900 -0.052 0.000 1.150 190 G CA 0.273 45.294 45.100 -0.131 0.000 0.959 190 G HN 0.586 nan 8.290 nan 0.000 0.556 191 S N 1.273 116.931 115.700 -0.068 0.000 2.442 191 S HA 0.372 4.842 4.470 -0.000 0.000 0.236 191 S C 1.204 175.789 174.600 -0.026 0.000 1.007 191 S CA 1.959 60.137 58.200 -0.037 0.000 0.965 191 S CB -0.463 62.716 63.200 -0.036 0.000 0.773 191 S HN 2.416 nan 8.310 nan 0.000 0.504 192 G N 0.332 109.116 108.800 -0.026 0.000 2.316 192 G HA2 0.234 4.194 3.960 -0.000 0.000 0.468 192 G HA3 0.234 4.194 3.960 -0.000 0.000 0.468 192 G C -1.808 173.093 174.900 0.001 0.000 1.523 192 G CA -1.030 44.064 45.100 -0.010 0.000 0.972 192 G HN 0.113 nan 8.290 nan 0.000 0.667 193 E N 0.261 120.474 120.200 0.021 0.000 2.279 193 E HA 0.426 4.775 4.350 -0.000 0.000 0.252 193 E C -0.806 175.824 176.600 0.049 0.000 0.894 193 E CA -0.673 55.756 56.400 0.048 0.000 0.785 193 E CB 1.696 31.442 29.700 0.077 0.000 1.237 193 E HN 0.332 nan 8.360 nan 0.000 0.418 194 D N 1.162 121.567 120.400 0.008 0.000 2.433 194 D HA 0.134 4.773 4.640 -0.000 0.000 0.211 194 D C -0.183 176.085 176.300 -0.054 0.000 1.114 194 D CA 0.128 54.092 54.000 -0.061 0.000 0.837 194 D CB 0.449 41.179 40.800 -0.117 0.000 0.984 194 D HN 0.254 nan 8.370 nan 0.000 0.505 195 c N -0.265 118.329 118.600 -0.011 0.000 2.564 195 c HA 0.761 5.331 4.570 -0.000 0.000 0.381 195 c C -0.134 174.015 174.090 0.098 0.000 1.297 195 c CA -0.525 55.731 56.329 -0.122 0.000 1.846 195 c CB 1.869 44.211 42.510 -0.279 0.000 2.198 195 c HN -0.086 nan 8.230 nan 0.000 0.507 196 V N 1.015 120.942 119.914 0.021 0.000 2.888 196 V HA 0.689 4.809 4.120 -0.000 0.000 0.309 196 V C -0.317 175.712 176.094 -0.109 0.000 1.114 196 V CA -0.348 61.952 62.300 0.000 0.000 0.940 196 V CB 2.088 33.800 31.823 -0.185 0.000 1.021 196 V HN 1.030 nan 8.190 nan 0.000 0.426 197 T N 1.287 115.723 114.554 -0.196 0.000 2.900 197 T HA 0.738 5.088 4.350 -0.000 0.000 0.295 197 T C -0.698 173.838 174.700 -0.273 0.000 1.044 197 T CA -0.520 61.385 62.100 -0.325 0.000 0.995 197 T CB 2.005 70.545 68.868 -0.547 0.000 1.072 197 T HN 0.674 nan 8.240 nan 0.000 0.473 198 I N 4.339 124.753 120.570 -0.260 0.000 2.325 198 I HA 0.461 4.630 4.170 -0.000 0.000 0.291 198 I C 0.731 176.807 176.117 -0.069 0.000 1.019 198 I CA -0.608 60.620 61.300 -0.119 0.000 1.302 198 I CB 0.692 38.625 38.000 -0.111 0.000 1.401 198 I HN 0.765 nan 8.210 nan 0.000 0.485 199 V N 4.121 124.037 119.914 0.003 0.000 3.903 199 V HA 0.454 4.573 4.120 -0.000 0.000 0.195 199 V C -0.072 176.033 176.094 0.019 0.000 1.139 199 V CA 0.089 62.387 62.300 -0.003 0.000 1.431 199 V CB -0.233 31.594 31.823 0.007 0.000 1.678 199 V HN 0.590 nan 8.190 nan 0.000 0.469 200 D N 0.798 121.216 120.400 0.031 0.000 2.185 200 D HA 0.421 5.061 4.640 -0.000 0.000 0.247 200 D C -0.041 176.279 176.300 0.032 0.000 1.027 200 D CA 0.014 54.030 54.000 0.027 0.000 0.861 200 D CB 1.004 41.817 40.800 0.022 0.000 1.202 200 D HN 0.568 nan 8.370 nan 0.000 0.453 201 N N 1.200 119.916 118.700 0.026 0.000 2.778 201 N HA -0.206 4.533 4.740 -0.000 0.000 0.249 201 N C 0.920 176.450 175.510 0.034 0.000 1.069 201 N CA 1.084 54.148 53.050 0.023 0.000 0.831 201 N CB -1.117 37.379 38.487 0.014 0.000 1.142 201 N HN 0.850 nan 8.380 nan 0.000 0.573 202 G N -0.168 108.663 108.800 0.052 0.000 2.179 202 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 202 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 202 G C 0.148 175.136 174.900 0.146 0.000 1.010 202 G CA 0.677 45.831 45.100 0.091 0.000 0.736 202 G HN 0.449 nan 8.290 nan 0.000 0.513 203 L N -0.857 120.431 121.223 0.107 0.000 2.436 203 L HA 0.521 4.861 4.340 -0.000 0.000 0.265 203 L C 0.733 177.782 176.870 0.299 0.000 1.168 203 L CA -0.836 54.068 54.840 0.107 0.000 0.815 203 L CB 0.368 42.460 42.059 0.054 0.000 1.109 203 L HN 0.137 nan 8.230 nan 0.000 0.462 204 W N 1.387 122.657 121.300 -0.050 0.000 2.449 204 W HA 0.404 5.065 4.660 0.000 0.000 0.331 204 W C -0.095 176.574 176.519 0.251 0.000 1.119 204 W CA -0.899 56.440 57.345 -0.010 0.000 1.240 204 W CB 0.658 29.902 29.460 -0.359 0.000 1.251 204 W HN 0.329 nan 8.180 nan 0.000 0.576 205 N N 1.842 120.806 118.700 0.441 0.000 2.519 205 N HA 0.099 4.839 4.740 -0.000 0.000 0.291 205 N C -1.617 174.032 175.510 0.231 0.000 1.107 205 N CA -0.409 52.815 53.050 0.289 0.000 0.904 205 N CB 0.886 39.444 38.487 0.117 0.000 1.500 205 N HN 0.313 nan 8.380 nan 0.000 0.510 206 D N 3.081 123.578 120.400 0.162 0.000 2.383 206 D HA 0.185 4.825 4.640 -0.000 0.000 0.252 206 D C 0.027 176.392 176.300 0.109 0.000 1.166 206 D CA -0.067 54.028 54.000 0.158 0.000 0.879 206 D CB 0.871 41.743 40.800 0.120 0.000 1.164 206 D HN 0.412 nan 8.370 nan 0.000 0.462 207 I N 0.713 121.355 120.570 0.119 0.000 3.654 207 I HA 0.361 4.530 4.170 -0.000 0.000 0.278 207 I C -0.580 175.618 176.117 0.135 0.000 1.193 207 I CA -1.162 60.209 61.300 0.118 0.000 1.087 207 I CB 2.014 40.073 38.000 0.098 0.000 1.372 207 I HN 0.402 nan 8.210 nan 0.000 0.507 208 S N 0.815 116.609 115.700 0.156 0.000 2.452 208 S HA 0.180 4.650 4.470 -0.000 0.000 0.284 208 S C 0.909 175.617 174.600 0.180 0.000 1.171 208 S CA -0.572 57.700 58.200 0.121 0.000 1.064 208 S CB 0.213 63.465 63.200 0.087 0.000 0.967 208 S HN 0.702 nan 8.310 nan 0.000 0.484 209 c N 4.221 122.860 118.600 0.064 0.000 2.409 209 c HA -0.011 4.559 4.570 -0.000 0.000 0.305 209 c C 2.245 176.382 174.090 0.078 0.000 1.488 209 c CA 0.368 56.684 56.329 -0.022 0.000 1.765 209 c CB -1.665 40.793 42.510 -0.087 0.000 1.649 209 c HN 0.847 nan 8.230 nan 0.000 0.581 210 Q N 0.068 119.946 119.800 0.130 0.000 2.378 210 Q HA 0.385 4.725 4.340 -0.000 0.000 0.216 210 Q C 1.051 177.155 176.000 0.173 0.000 0.892 210 Q CA 0.252 56.127 55.803 0.121 0.000 0.931 210 Q CB -0.061 28.719 28.738 0.069 0.000 1.086 210 Q HN 0.624 nan 8.270 nan 0.000 0.528 211 A N 0.120 123.093 122.820 0.255 0.000 2.445 211 A HA 0.422 4.742 4.320 -0.000 0.000 0.242 211 A C -0.017 177.710 177.584 0.238 0.000 1.075 211 A CA -0.139 52.019 52.037 0.201 0.000 0.777 211 A CB 0.415 19.561 19.000 0.244 0.000 1.013 211 A HN 0.158 nan 8.150 nan 0.000 0.493 212 S N 1.648 117.316 115.700 -0.052 0.000 2.513 212 S HA 0.544 5.014 4.470 -0.000 0.000 0.276 212 S C -0.309 173.991 174.600 -0.501 0.000 1.254 212 S CA -0.343 57.818 58.200 -0.066 0.000 1.053 212 S CB 0.139 63.304 63.200 -0.059 0.000 0.958 212 S HN 0.721 nan 8.310 nan 0.000 0.491 213 H N 0.288 119.352 119.070 -0.010 0.000 2.977 213 H HA 0.299 4.855 4.556 -0.000 0.000 0.350 213 H C -0.356 174.933 175.328 -0.065 0.000 1.238 213 H CA -0.635 55.266 56.048 -0.245 0.000 1.124 213 H CB 1.138 30.361 29.762 -0.898 0.000 1.866 213 H HN 0.410 nan 8.280 nan 0.000 0.550 214 T N 1.467 116.061 114.554 0.067 0.000 2.871 214 T HA 0.246 4.596 4.350 -0.000 0.000 0.296 214 T C 0.433 175.193 174.700 0.100 0.000 0.998 214 T CA -0.088 62.058 62.100 0.076 0.000 1.162 214 T CB -0.015 68.894 68.868 0.068 0.000 0.947 214 T HN 0.541 nan 8.240 nan 0.000 0.536 215 A N 3.770 126.647 122.820 0.095 0.000 2.320 215 A HA 0.588 4.908 4.320 -0.000 0.000 0.287 215 A C -0.289 177.311 177.584 0.027 0.000 1.181 215 A CA -0.551 51.542 52.037 0.093 0.000 0.831 215 A CB 0.402 19.445 19.000 0.071 0.000 1.102 215 A HN 0.688 nan 8.150 nan 0.000 0.513 216 V N 2.947 122.875 119.914 0.024 0.000 2.524 216 V HA 0.257 4.377 4.120 -0.000 0.000 0.297 216 V C -0.329 175.742 176.094 -0.039 0.000 1.035 216 V CA -0.671 61.620 62.300 -0.016 0.000 0.867 216 V CB 1.069 32.876 31.823 -0.027 0.000 1.004 216 V HN 1.050 nan 8.190 nan 0.000 0.426 217 c N 3.894 122.436 118.600 -0.097 0.000 2.365 217 c HA 0.786 5.356 4.570 -0.000 0.000 0.349 217 c C 0.296 174.160 174.090 -0.377 0.000 1.191 217 c CA -0.700 55.473 56.329 -0.261 0.000 2.114 217 c CB 0.970 43.254 42.510 -0.376 0.000 2.367 217 c HN 1.016 nan 8.230 nan 0.000 0.530 218 E N 0.552 120.450 120.200 -0.503 0.000 2.212 218 E HA 0.763 5.113 4.350 -0.000 0.000 0.268 218 E C -1.738 174.339 176.600 -0.873 0.000 0.902 218 E CA -0.394 55.707 56.400 -0.499 0.000 0.779 218 E CB 1.171 30.875 29.700 0.007 0.000 1.172 218 E HN 0.458 nan 8.360 nan 0.000 0.409 219 F N 0.865 120.590 119.950 -0.376 0.000 2.563 219 F HA 0.426 4.953 4.527 -0.000 0.000 0.316 219 F C -2.199 173.599 175.800 -0.004 0.000 1.076 219 F CA -2.708 55.200 58.000 -0.154 0.000 0.921 219 F CB 1.595 40.525 39.000 -0.117 0.000 1.209 219 F HN 0.340 nan 8.300 nan 0.000 0.462 220 P HA 0.026 nan 4.420 nan 0.000 0.264 220 P C -0.535 176.857 177.300 0.155 0.000 1.173 220 P CA 0.165 63.351 63.100 0.144 0.000 0.761 220 P CB 0.363 32.139 31.700 0.127 0.000 0.794 221 A N 0.000 122.867 122.820 0.078 0.000 2.254 221 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 221 A CA 0.000 52.069 52.037 0.053 0.000 0.836 221 A CB 0.000 19.014 19.000 0.023 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486